(1S,2R,7R,8R)-4,10-dihydroxy-2,11-dimethyl-5,8-bis[(2R)-6-methylhept-5-en-2-yl]tricyclo[6.3.1.02,7]dodeca-4,10-diene-3,6,9,12-tetrone

C30H40O6 — CID 177404816

IUPAC(1S,2R,7R,8R)-4,10-dihydroxy-2,11-dimethyl-5,8-bis[(2R)-6-methylhept-5-en-2-yl]tricyclo[6.3.1.02,7]dodeca-4,10-diene-3,6,9,12-tetrone
SMILESCC(C)=CCC[C@@H](C)C1=C(O)C(=O)[C@]2(C)[C@H]3C(=O)[C@]([C@H](C)CCC=C(C)C)(C(=O)C(O)=C3C)[C@@H]2C1=O
InChIInChI=1S/C30H40O6/c1-15(2)11-9-13-17(5)20-23(32)25-29(8,27(35)24(20)33)21-19(7)22(31)28(36)30(25,26(21)34)18(6)14-10-12-16(3)4/h11-12,17-18,21,25,31,33H,9-10,13-14H2,1-8H3/t17-,18-,21-,25-,29-,30-/m1/s1
InChIKeyYMBZAURIIJQQTD-FOSRGIDYSA-N
MW496.64 g/mol
LogP5.94
Rot. Bonds8

About (1S,2R,7R,8R)-4,10-dihydroxy-2,11-dimethyl-5,8-bis[(2R)-6-methylhept-5-en-2-yl]tricyclo[6.3.1.02,7]dodeca-4,10-diene-3,6,9,12-tetrone

(1S,2R,7R,8R)-4,10-dihydroxy-2,11-dimethyl-5,8-bis[(2R)-6-methylhept-5-en-2-yl]tricyclo[6.3.1.02,7]dodeca-4,10-diene-3,6,9,12-tetrone (PubChem CID 177404816) has the molecular formula C30H40O6 and a molecular weight of 496.64 g/mol. Its IUPAC name is (1S,2R,7R,8R)-4,10-dihydroxy-2,11-dimethyl-5,8-bis[(2R)-6-methylhept-5-en-2-yl]tricyclo[6.3.1.02,7]dodeca-4,10-diene-3,6,9,12-tetrone.

Molecular Properties

Compound Name(1S,2R,7R,8R)-4,10-dihydroxy-2,11-dimethyl-5,8-bis[(2R)-6-methylhept-5-en-2-yl]tricyclo[6.3.1.02,7]dodeca-4,10-diene-3,6,9,12-tetrone
PubChem CID177404816
Molecular FormulaC30H40O6
Molecular Weight496.64 g/mol
Exact Mass496.28
IUPAC Name(1S,2R,7R,8R)-4,10-dihydroxy-2,11-dimethyl-5,8-bis[(2R)-6-methylhept-5-en-2-yl]tricyclo[6.3.1.02,7]dodeca-4,10-diene-3,6,9,12-tetrone
SMILESCC(C)=CCC[C@@H](C)C1=C(O)C(=O)[C@]2(C)[C@H]3C(=O)[C@]([C@H](C)CCC=C(C)C)(C(=O)C(O)=C3C)[C@@H]2C1=O
InChIInChI=1S/C30H40O6/c1-15(2)11-9-13-17(5)20-23(32)25-29(8,27(35)24(20)33)21-19(7)22(31)28(36)30(25,26(21)34)18(6)14-10-12-16(3)4/h11-12,17-18,21,25,31,33H,9-10,13-14H2,1-8H3/t17-,18-,21-,25-,29-,30-/m1/s1
InChIKeyYMBZAURIIJQQTD-FOSRGIDYSA-N
XLogP5.94
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.64
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2R,7R,8R)-4,10-dihydroxy-2,11-dimethyl-5,8-bis[(2R)-6-methylhept-5-en-2-yl]tricyclo[6.3.1.02,7]dodeca-4,10-diene-3,6,9,12-tetrone with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,7R,8R)-4,10-dihydroxy-2,11-dimethyl-5,8-bis[(2R)-6-methylhept-5-en-2-yl]tricyclo[6.3.1.02,7]dodeca-4,10-diene-3,6,9,12-tetrone?
The IUPAC name of (1S,2R,7R,8R)-4,10-dihydroxy-2,11-dimethyl-5,8-bis[(2R)-6-methylhept-5-en-2-yl]tricyclo[6.3.1.02,7]dodeca-4,10-diene-3,6,9,12-tetrone (CID 177404816) is (1S,2R,7R,8R)-4,10-dihydroxy-2,11-dimethyl-5,8-bis[(2R)-6-methylhept-5-en-2-yl]tricyclo[6.3.1.02,7]dodeca-4,10-diene-3,6,9,12-tetrone.
What is the SMILES notation for (1S,2R,7R,8R)-4,10-dihydroxy-2,11-dimethyl-5,8-bis[(2R)-6-methylhept-5-en-2-yl]tricyclo[6.3.1.02,7]dodeca-4,10-diene-3,6,9,12-tetrone?
The canonical SMILES for (1S,2R,7R,8R)-4,10-dihydroxy-2,11-dimethyl-5,8-bis[(2R)-6-methylhept-5-en-2-yl]tricyclo[6.3.1.02,7]dodeca-4,10-diene-3,6,9,12-tetrone is CC(C)=CCC[C@@H](C)C1=C(O)C(=O)[C@]2(C)[C@H]3C(=O)[C@]([C@H](C)CCC=C(C)C)(C(=O)C(O)=C3C)[C@@H]2C1=O.
What is the InChIKey of (1S,2R,7R,8R)-4,10-dihydroxy-2,11-dimethyl-5,8-bis[(2R)-6-methylhept-5-en-2-yl]tricyclo[6.3.1.02,7]dodeca-4,10-diene-3,6,9,12-tetrone?
The InChIKey is YMBZAURIIJQQTD-FOSRGIDYSA-N. The full InChI is InChI=1S/C30H40O6/c1-15(2)11-9-13-17(5)20-23(32)25-29(8,27(35)24(20)33)21-19(7)22(31)28(36)30(25,26(21)34)18(6)14-10-12-16(3)4/h11-12,17-18,21,25,31,33H,9-10,13-14H2,1-8H3/t17-,18-,21-,25-,29-,30-/m1/s1.
What are the key properties of (1S,2R,7R,8R)-4,10-dihydroxy-2,11-dimethyl-5,8-bis[(2R)-6-methylhept-5-en-2-yl]tricyclo[6.3.1.02,7]dodeca-4,10-diene-3,6,9,12-tetrone?
(1S,2R,7R,8R)-4,10-dihydroxy-2,11-dimethyl-5,8-bis[(2R)-6-methylhept-5-en-2-yl]tricyclo[6.3.1.02,7]dodeca-4,10-diene-3,6,9,12-tetrone has a molecular weight of 496.64 g/mol, XLogP of 5.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7R,8R)-4,10-dihydroxy-2,11-dimethyl-5,8-bis[(2R)-6-methylhept-5-en-2-yl]tricyclo[6.3.1.02,7]dodeca-4,10-diene-3,6,9,12-tetrone is sourced from PubChem (CID 177404816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).